(2S)-1-methylpyrrolidine-2-carboxylic acid hydrate

• ChemBase ID: 69759
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: C(=O)([C@H]1N(CCC1)C)O.O
• Canonical SMILES: CN1CCC[C@H]1C(=O)O.O
• InChI: InChI=1S/C6H11NO2.H2O/c1-7-4-2-3-5(7)6(8)9;/h5H,2-4H2,1H3,(H,8,9);1H2/t5-;/m0./s1
• InChIKey: IXBKFJZWNAVSHW-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-methylpyrrolidine-2-carboxylic acid hydrate
• IUPAC Traditional name: (2S)-1-methylpyrrolidine-2-carboxylic acid hydrate
• Synonyms: N-Methyl-L-proline monohydrate; N-Methyl-L-proline monohydrate; N-甲基-L-脯氨酸 一水合物

Database IDs

• CAS Number: 199917-42-5
• MDL Number: MFCD00149962
• PubChem SID: 162035484; 24858540
• PubChem CID: 16211958

CALCULATED PROPERTIES

• Acid pKa: 1.7570719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.444707
• LogD (pH = 7.4): -2.445056
• Log P: -2.4446738
• Molar Refractivity: 33.359 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °C(lit.)
• Optical Rotation: [α]18/D -83.1°, c = 1 in H2O

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C6H11NO2 · H2O

DETAILS

Sigma Aldrich - 306843

Packaging
500 mg in glass bottle